4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid

C20H29F3N4O4 — CID 127022987

IUPAC4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@H]3CCC[C@@H](CN4CCOCC4)[C@H]3C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.C2HF3O2/c1-23-18-9-17(19-13-20-18)22-11-15-4-2-3-14(16(15)12-22)10-21-5-7-24-8-6-21;3-2(4,5)1(6)7/h9,13-16H,2-8,10-12H2,1H3;(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyRWSQZXCCDAACAH-FUQNERGOSA-N
MW446.47 g/mol
LogP2.30
Rot. Bonds4

About 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid

4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 127022987) has the molecular formula C20H29F3N4O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
PubChem CID127022987
Molecular FormulaC20H29F3N4O4
Molecular Weight446.47 g/mol
Exact Mass446.21
IUPAC Name4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@H]3CCC[C@@H](CN4CCOCC4)[C@H]3C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.C2HF3O2/c1-23-18-9-17(19-13-20-18)22-11-15-4-2-3-14(16(15)12-22)10-21-5-7-24-8-6-21;3-2(4,5)1(6)7/h9,13-16H,2-8,10-12H2,1H3;(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyRWSQZXCCDAACAH-FUQNERGOSA-N
XLogP2.30
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid (CID 127022987) is 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid is COc1cc(N2C[C@H]3CCC[C@@H](CN4CCOCC4)[C@H]3C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is RWSQZXCCDAACAH-FUQNERGOSA-N. The full InChI is InChI=1S/C18H28N4O2.C2HF3O2/c1-23-18-9-17(19-13-20-18)22-11-15-4-2-3-14(16(15)12-22)10-21-5-7-24-8-6-21;3-2(4,5)1(6)7/h9,13-16H,2-8,10-12H2,1H3;(H,6,7)/t14-,15+,16+;/m0./s1.
What are the key properties of 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid?
4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 446.47 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).